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Title: Materials Data on ZrFeAs by Materials Project

Abstract

ZrFeAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 5-coordinate geometry to six equivalent Fe and five equivalent As atoms. There are a spread of Zr–Fe bond distances ranging from 2.85–3.10 Å. There are four shorter (2.78 Å) and one longer (2.79 Å) Zr–As bond lengths. Fe is bonded in a 4-coordinate geometry to six equivalent Zr and four equivalent As atoms. There are a spread of Fe–As bond distances ranging from 2.40–2.50 Å. As is bonded in a 9-coordinate geometry to five equivalent Zr and four equivalent Fe atoms.

Publication Date:
Other Number(s):
mp-1207418
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ZrFeAs; As-Fe-Zr
OSTI Identifier:
1745968
DOI:
https://doi.org/10.17188/1745968

Citation Formats

The Materials Project. Materials Data on ZrFeAs by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745968.
The Materials Project. Materials Data on ZrFeAs by Materials Project. United States. doi:https://doi.org/10.17188/1745968
The Materials Project. 2020. "Materials Data on ZrFeAs by Materials Project". United States. doi:https://doi.org/10.17188/1745968. https://www.osti.gov/servlets/purl/1745968. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1745968,
title = {Materials Data on ZrFeAs by Materials Project},
author = {The Materials Project},
abstractNote = {ZrFeAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 5-coordinate geometry to six equivalent Fe and five equivalent As atoms. There are a spread of Zr–Fe bond distances ranging from 2.85–3.10 Å. There are four shorter (2.78 Å) and one longer (2.79 Å) Zr–As bond lengths. Fe is bonded in a 4-coordinate geometry to six equivalent Zr and four equivalent As atoms. There are a spread of Fe–As bond distances ranging from 2.40–2.50 Å. As is bonded in a 9-coordinate geometry to five equivalent Zr and four equivalent Fe atoms.},
doi = {10.17188/1745968},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}